3-(Chloromethyl)-1,2,4-triazolin-5-one - ≥98% , CAS No.252742-72-6

CAS: 252742-72-6 Cat. No.: C153530 Molecular Weight: 133.54 EC Number: 607-678-2

GRADE & PURITY ≥98%

Synonyms

DTXSID10435925 | 07IM7R18AS | SY030348 | 5-Chloromethyl-2,4-dihydro-[1,2,4]triazol-3-one | A18529 | Tox21_300662 | 2-(Dimethylamino)ethyl (2RS)-2-(1-hydroxycyclopentyl)phenylacetate monohydrochloride | 5-Chloromethyl-2H-1,2,4-triazolin-3-one | ZLRBJVJEQXB

Storage

Room temperature

Shipped In

Normal

Specifications

Synonyms

DTXSID10435925 | 07IM7R18AS | SY030348 | 5-Chloromethyl-2, 4-dihydro-[1, 2, 4]triazol-3-one | A18529 | Tox21_300662 | 2-(Dimethylamino)ethyl (2RS)-2-(1-hydroxycyclopentyl)phenylacetate monohydrochloride | 5-Chloromethyl-2H-1, 2, 4-triazolin-3-one | ZLRBJVJEQXB

Specifications & Purity

≥98%

Storage

Room temperature

Shipped In

Normal

Purity

≥98%

Names and Identifiers

• Pubchem Sid: 488202964
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488202964
• Canonical Smiles: C(C1=NNC(=O)N1)Cl
• IUPAC Name: 3-(chloromethyl)-1,4-dihydro-1,2,4-triazol-5-one
• InChIKey: ZLRBJVJEQXBAAI-UHFFFAOYSA-N
• INCHI: 1S/C3H4ClN3O/c4-1-2-5-3(8)7-6-2/h1H2,(H2,5,6,7,8)
• Isomeric SMILES: C(C1=NNC(=O)N1)Cl
• Molecular Weight: 133.54
• Reaxy-Rn: 8678027
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=8678027&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Azoles
      • Subclass Triazoles

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Azoles
• Subclass: Triazoles
• Intermediate Tree Nodes: Not available
• Direct Parent: Triazoles
• Alternative Parents: Heteroaromatic compounds Azacyclic compounds Organooxygen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Alkyl chlorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Heteroaromatic compound - 1,2,4-triazole - Azacycle - Organic nitrogen compound - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Alkyl halide - Alkyl chloride - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as triazoles. These are compounds containing a five-member aromatic ring of two carbon atoms and three nitrogen atoms.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Chemical and Physical Properties

• Solubility: Soluble in Methanol
• Melt Point(°C): 199 °C
• Molecular Weight: 133.540 g/mol
• XLogP3: -0.200
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 2
• Rotatable Bond Count: 1
• Exact Mass: 133.004 Da
• Monoisotopic Mass: 133.004 Da
• Topological Polar Surface Area: 53.500 Ų
• Heavy Atom Count: 8
• Formal Charge: 0
• Complexity: 143.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1